3-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]benzenesulfonamide

C16H12F9N3O6S3 — CID 10603761

IUPAC3-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c1
InChIInChI=1S/C16H12F9N3O6S3/c17-13(18,15(21,22)23)14(19,20)16(24,25)37(33,34)28-9-4-6-11(7-5-9)36(31,32)27-10-2-1-3-12(8-10)35(26,29)30/h1-8,27-28H,(H2,26,29,30)
InChIKeyGKUQPTRRGQRECK-UHFFFAOYSA-N
MW609.47 g/mol
LogP3.30
Rot. Bonds9

About 3-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]benzenesulfonamide

3-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]benzenesulfonamide (PubChem CID 10603761) has the molecular formula C16H12F9N3O6S3 and a molecular weight of 609.47 g/mol. Its IUPAC name is 3-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]benzenesulfonamide
PubChem CID10603761
Molecular FormulaC16H12F9N3O6S3
Molecular Weight609.47 g/mol
Exact Mass608.97
IUPAC Name3-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c1
InChIInChI=1S/C16H12F9N3O6S3/c17-13(18,15(21,22)23)14(19,20)16(24,25)37(33,34)28-9-4-6-11(7-5-9)36(31,32)27-10-2-1-3-12(8-10)35(26,29)30/h1-8,27-28H,(H2,26,29,30)
InChIKeyGKUQPTRRGQRECK-UHFFFAOYSA-N
XLogP3.30
TPSA152.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.47
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]benzenesulfonamide?
The IUPAC name of 3-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]benzenesulfonamide (CID 10603761) is 3-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]benzenesulfonamide is NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]benzenesulfonamide?
The InChIKey is GKUQPTRRGQRECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F9N3O6S3/c17-13(18,15(21,22)23)14(19,20)16(24,25)37(33,34)28-9-4-6-11(7-5-9)36(31,32)27-10-2-1-3-12(8-10)35(26,29)30/h1-8,27-28H,(H2,26,29,30).
What are the key properties of 3-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]benzenesulfonamide?
3-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]benzenesulfonamide has a molecular weight of 609.47 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 10603761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).